tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate

• ChemBase ID: 282228
• Molecular Formular: C10H18N2O2
• Molecular Mass: 198.26212
• Monoisotopic Mass: 198.13682783
• SMILES: N1(C(=O)OC(C)(C)C)CC2NC(C1)C2
• Canonical SMILES: O=C(N1CC2CC(C1)N2)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-5-7-4-8(6-12)11-7/h7-8,11H,4-6H2,1-3H3
• InChIKey: FCRTVZBUJDHXNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate
• IUPAC Traditional name: tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate
• Synonyms: tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate

Database IDs

• MDL Number: MFCD17016735
• PubChem SID: 180667759
• PubChem CID: 50986414

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5290077
• LogD (pH = 7.4): -1.1567454
• Log P: 0.56235516
• Molar Refractivity: 52.6807 cm^3
• Polarizability: 21.132917 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.32

Product Information

• Purity: 95%